N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193480
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23NO4/c1-17(2)18(3)6-7-19(17,11-15(18)21)16(22)20-12-4-5-13-14(10-12)24-9-8-23-13/h4-5,10H,6-9,11H2,1-3H3,(H,20,22)
• InChIKey: WDVILNUXXDLABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249390
• PubChem CID: 2928645

理论计算性质

• Acid pKa: 13.926397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9921598
• LogD (pH = 7.4): 2.9921596
• Log P: 2.9921598
• 摩尔折射率: 89.919 cm^3
• 极化性: 34.72161 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds